Chemoinformaics analysis of 4-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENOXY]FURO[3,2-G]CHROMEN-7-ONE
Molecular Weight | 338.403 | nRot | 6 |
Heavy Atom Molecular Weight | 316.227 | nRig | 17 |
Exact Molecular Weight | 338.152 | nRing | 3 |
Solubility: LogS | -3.828 | nHRing | 2 |
Solubility: LogP | 2.423 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 52.9474 |
nHD | 0 | BPOL | 28.1466 |
QED | 0.689 |
Synth | 2.749 |
Natural Product Likeliness | 1.005 |
NR-PPAR-gamma | 0.587 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.661 |
MDCK | 0.0000254 |
BBB | 0.01 |
PPB | 0.916136 |
VDSS | 0.779 |
FU | 0.082079 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.865 |
CYP2c19-inh | 0.621 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.734 |
CYP2c9-sub | 0.328 |
CYP2d6-inh | 0.63 |
CYP2d6-sub | 0.462 |
CYP3a4-inh | 0.669 |
CYP3a4-sub | 0.218 |
CL | 13.458 |
T12 | 0.873 |
hERG | 0.029 |
Ames | 0.227 |
ROA | 0.569 |
SkinSen | 0.115 |
Carcinogencity | 0.9 |
EI | 0.032 |
Respiratory | 0.477 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.718665 |